4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide

C30H34BrN3O2 — CID 17009411

About 4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide

4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 17009411) has the molecular formula C30H34BrN3O2 and a molecular weight of 548.53 g/mol. Its IUPAC name is 4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 17009411
• Molecular Formula: C30H34BrN3O2
• Molecular Weight: 548.53 g/mol
• Exact Mass: 547.18
• IUPAC Name: 4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: Cc1ccc(C(C)C)c(OCCCCn2c(C(C)NC(=O)c3ccc(Br)cc3)nc3ccccc32)c1
• InChI: InChI=1S/C30H34BrN3O2/c1-20(2)25-16-11-21(3)19-28(25)36-18-8-7-17-34-27-10-6-5-9-26(27)33-29(34)22(4)32-30(35)23-12-14-24(31)15-13-23/h5-6,9-16,19-20,22H,7-8,17-18H2,1-4H3,(H,32,35)
• InChIKey: UIZWPSCJNWSWFH-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (CID 17009411) is 4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

What is the SMILES notation for 4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The canonical SMILES for 4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is Cc1ccc(C(C)C)c(OCCCCn2c(C(C)NC(=O)c3ccc(Br)cc3)nc3ccccc32)c1.

What is the InChIKey of 4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The InChIKey is UIZWPSCJNWSWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O2/c1-20(2)25-16-11-21(3)19-28(25)36-18-8-7-17-34-27-10-6-5-9-26(27)33-29(34)22(4)32-30(35)23-12-14-24(31)15-13-23/h5-6,9-16,19-20,22H,7-8,17-18H2,1-4H3,(H,32,35).

What are the key properties of 4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 548.53 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17009411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).